1-(1,1-dioxo-1λ6-thiolan-3-yl)-3-methyl-6-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 115359
• Molecular Formular: C19H19N3O4S
• Molecular Mass: 385.43686
• Monoisotopic Mass: 385.1096271
• SMILES: c12n(nc(c1c(cc(n2)c1ccc(cc1)C)C(=O)O)C)C1CS(=O)(=O)CC1
• Canonical SMILES: Cc1ccc(cc1)c1cc(C(=O)O)c2c(n1)n(nc2C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H19N3O4S/c1-11-3-5-13(6-4-11)16-9-15(19(23)24)17-12(2)21-22(18(17)20-16)14-7-8-27(25,26)10-14/h3-6,9,14H,7-8,10H2,1-2H3,(H,23,24)
• InChIKey: RPANQLKFUJMVSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-methyl-6-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 1-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-6-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11986486
• PubChem SID: 162101298
• PubChem CID: 44116720

CALCULATED PROPERTIES

• Acid pKa: 3.5177183
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.29762086
• LogD (pH = 7.4): -1.6873152
• Log P: 1.5433924
• Molar Refractivity: 111.2889 cm^3
• Polarizability: 40.70576 Å^3
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.05153

Product Information

• Purity: 95+%